18893761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 17 16 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 7 8 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 19 19 20 20 22 22 23 24 24 25 26 26 26 27 27 29 29 30 32 32 32 33 33 33 31 13 18 15 16 21 26 25 32 21 30 33 28 15 16 17 18 23 24 28 45 14 15 34 16 35 36 37 38 39 19 20 21 22 40 23 41 42 25 27 29 28 43 44 31 46 30 47 31 48 49 50 51 52 53 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 13 2 14 15 34 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 6.3301 8.0622 10.0497 10.4176 6.3301 2.866 5.4641 4.5981 6.3301 10.5109 8.9282 4.5981 8.9282 9.0327 9.8418 10.0109 11.5054 8.0622 7.1962 7.1962 6.3301 8.0622 8.9282 4.5981 3.732 5.4641 5.4641 5.4641 3.732 4.5981 5.4641 2 3.732 8.9606 8.4127 8.9679 11.5702 12.122 11.4406 6.6592 8.0622 9.4651 5.252 4.8535 4.0611 6.001 3.1951 1.69 1.4631 2.31 3.422 3.1951 4.042 -3.25 1.75 2.6349 -0.866 1.75 -1.25 3.25 -4.25 -0.25 0.9136 3.25 -0.25 1.25 0.2555 1.6567 0.0476 1.0181 2.75 3.25 4.25 2.75 4.75 4.25 -1.25 -1.75 1.25 -1.75 0.25 -2.75 -3.25 -2.75 -1.75 -4.75 1.8692 0.2555 -0.3611 0.4015 1.0829 1.6347 4.56 5.37 4.56 1.8326 1.1423 0.06 -1.44 -3.06 -1.2131 -2.06 -2.2869 -4.2131 -5.06 -5.2869 8 8 3 8 8 8 8 8 8 8 8 8 8 11 11 13 18 19 20 22 24 24 25 27 29 30 18 23 2 19 20 22 23 25 27 29 31 30 31 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 757 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004400000000000000000000000001600000003C400000000000000001C000001E06100000000C0EE5DA26BECF93C81408A80235F75C0282D820752F7008D8317F6FD80E27FBE5B79F8731A867D635F8E9C7BD710E0C006000080200180000C0001004003000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(5-chloro-2,4-dimethoxy-anilino)-2-oxo-ethyl] 2-(1-methyl-2,5-dioxo-pyrrolidin-3-yl)sulfanylpyridine-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1-methyl-2,5-dioxo-3-pyrrolidinyl)thio]-3-pyridinecarboxylic acid [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(5-chloranyl-2,4-dimethoxy-phenyl)amino]-2-oxidanylidene-ethyl] 2-[1-methyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2,5-diketo-1-methyl-pyrrolidin-3-yl)thio]nicotinic acid [2-(5-chloro-2,4-dimethoxy-anilino)-2-keto-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H20ClN3O7S/c1-25-18(27)9-16(20(25)28)33-19-11(5-4-6-23-19)21(29)32-10-17(26)24-13-7-12(22)14(30-2)8-15(13)31-3/h4-8,16H,9-10H2,1-3H3,(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CPTIMBUJIWAGKW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 493.0710489 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H20ClN3O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 493.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C(=O)CC(C1=O)SC2=C(C=CC=N2)C(=O)OCC(=O)NC3=CC(=C(C=C3OC)OC)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C(=O)CC(C1=O)SC2=C(C=CC=N2)C(=O)OCC(=O)NC3=CC(=C(C=C3OC)OC)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 149 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 493.0710489 33 1 0 1 0 0 0 0 1 -1